#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:43:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179455 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/52/4335285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4335285
loop_
_publ_author_name
'Xinsong Lin'
'Arthur Mar'
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Homologous Series of Rare-Earth Zinc Arsenides REZn2-xAs2.n(REAs) (RE=
 La-Nd, Sm;n= 3, 4, 5, 6)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7261
_journal_page_last               7270
_journal_paper_doi               10.1021/ic400933v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Pr5 Zn1.73 As6'
_chemical_formula_sum            'As6 Pr5 Zn1.73'
_chemical_formula_weight         1268.47
_chemical_name_common            'praseodymium zinc arsenide (5/1.73/6)'
_chemical_name_systematic        'praseodymium zinc arsenide (5/1.73/6)'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.246(3)
_cell_length_b                   4.246(3)
_cell_length_c                   62.49(5)
_cell_measurement_reflns_used    424
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      6.00
_cell_volume                     975.7(12)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_limit_l_min       -93
_diffrn_reflns_number            4681
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    36.606
_exptl_absorpt_correction_T_max  0.5850
_exptl_absorpt_correction_T_min  0.4293
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.475
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.788
_refine_diff_density_min         -3.443
_refine_diff_density_rms         0.554
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                323
_reflns_number_total             572
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic400933v_si_002_6.cif
_cod_data_source_block           pr5zn1.73as6
_cod_original_cell_volume        975.9(14)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4335285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pr1 Pr 0.0000 0.0000 0.277924(15) 0.0104(3) Uani 1 6 d S
Pr2 Pr 0.0000 0.0000 0.444330(17) 0.0128(3) Uani 1 6 d S
Pr3 Pr 0.0000 0.0000 0.0000 0.0097(3) Uani 1 12 d S
Zn Zn 0.0000 0.0000 0.15215(5) 0.0220(9) Uani 0.863(9) 6 d SP
As1 As 0.0000 0.0000 0.08406(3) 0.0094(4) Uani 1 6 d S
As2 As 0.0000 0.0000 0.19319(3) 0.0122(4) Uani 1 6 d S
As3 As 0.0000 0.0000 0.36133(3) 0.0087(3) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
As3 Pr1 As3 90.45(6) 31 31_445
As3 Pr1 As3 90.45(6) 31 31_545
As3 Pr1 As3 90.45(6) 31_445 31_545
As3 Pr1 As1 178.80(5) 31 25_445
As3 Pr1 As1 90.39(5) 31_445 25_445
As3 Pr1 As1 90.39(5) 31_545 25_445
As3 Pr1 As1 90.39(5) 31 25
As3 Pr1 As1 178.80(5) 31_445 25
As3 Pr1 As1 90.39(5) 31_545 25
As1 Pr1 As1 88.76(6) 25_445 25
As3 Pr1 As1 90.39(5) 31 25_455
As3 Pr1 As1 90.39(5) 31_445 25_455
As3 Pr1 As1 178.80(5) 31_545 25_455
As1 Pr1 As1 88.75(6) 25_445 25_455
As1 Pr1 As1 88.75(6) 25 25_455
As1 Pr2 As1 91.12(6) 7_445 7
As1 Pr2 As1 91.12(6) 7_445 7_455
As1 Pr2 As1 91.12(6) 7 7_455
As1 Pr2 As2 177.86(5) 7_445 31
As1 Pr2 As2 90.38(5) 7 31
As1 Pr2 As2 90.38(5) 7_455 31
As1 Pr2 As2 90.38(5) 7_445 31_445
As1 Pr2 As2 177.86(5) 7 31_445
As1 Pr2 As2 90.38(5) 7_455 31_445
As2 Pr2 As2 88.09(7) 31 31_445
As1 Pr2 As2 90.38(5) 7_445 31_545
As1 Pr2 As2 90.38(5) 7 31_545
As1 Pr2 As2 177.86(5) 7_455 31_545
As2 Pr2 As2 88.08(7) 31 31_545
As2 Pr2 As2 88.08(7) 31_445 31_545
As1 Pr2 Zn 133.96(3) 7_445 7
As1 Pr2 Zn 80.84(8) 7 7
As1 Pr2 Zn 133.95(3) 7_455 7
As2 Pr2 Zn 44.88(3) 31 7
As2 Pr2 Zn 97.02(8) 31_445 7
As2 Pr2 Zn 44.88(3) 31_545 7
As1 Pr2 Zn 80.84(8) 7_445 7_445
As1 Pr2 Zn 133.96(3) 7 7_445
As1 Pr2 Zn 133.95(3) 7_455 7_445
As2 Pr2 Zn 97.02(8) 31 7_445
As2 Pr2 Zn 44.88(3) 31_445 7_445
As2 Pr2 Zn 44.88(3) 31_545 7_445
Zn Pr2 Zn 73.39(7) 7 7_445
As1 Pr2 Zn 133.95(3) 7_445 7_455
As1 Pr2 Zn 133.95(3) 7 7_455
As1 Pr2 Zn 80.84(8) 7_455 7_455
As2 Pr2 Zn 44.88(3) 31 7_455
As2 Pr2 Zn 44.88(3) 31_445 7_455
As2 Pr2 Zn 97.02(8) 31_545 7_455
Zn Pr2 Zn 73.39(7) 7 7_455
Zn Pr2 Zn 73.39(7) 7_445 7_455
As3 Pr3 As3 180.00(6) 25_445 13_554
As3 Pr3 As3 89.65(6) 25_445 25
As3 Pr3 As3 90.35(6) 13_554 25
As3 Pr3 As3 90.35(6) 25_445 13_444
As3 Pr3 As3 89.65(6) 13_554 13_444
As3 Pr3 As3 180.00(6) 25 13_444
As3 Pr3 As3 90.35(6) 25_445 13_544
As3 Pr3 As3 89.65(6) 13_554 13_544
As3 Pr3 As3 90.35(6) 25 13_544
As3 Pr3 As3 89.65(6) 13_444 13_544
As3 Pr3 As3 89.65(6) 25_445 25_455
As3 Pr3 As3 90.35(6) 13_554 25_455
As3 Pr3 As3 89.65(6) 25 25_455
As3 Pr3 As3 90.35(6) 13_444 25_455
As3 Pr3 As3 180.00(6) 13_544 25_455
As2 Zn As2 111.82(7) 25_445 25
As2 Zn As2 111.82(7) 25_445 25_455
As2 Zn As2 111.82(7) 25 25_455
As2 Zn As2 107.01(8) 25_445 .
As2 Zn As2 107.01(8) 25 .
As2 Zn As2 107.01(8) 25_455 .
As2 Zn Zn 123.94(5) 25_445 25
As2 Zn Zn 53.53(7) 25 25
As2 Zn Zn 123.94(5) 25_455 25
As2 Zn Zn 53.49(10) . 25
As2 Zn Zn 53.53(7) 25_445 25_445
As2 Zn Zn 123.94(5) 25 25_445
As2 Zn Zn 123.94(5) 25_455 25_445
As2 Zn Zn 53.49(10) . 25_445
Zn Zn Zn 88.22(14) 25 25_445
As2 Zn Zn 123.94(5) 25_445 25_455
As2 Zn Zn 123.94(5) 25 25_455
As2 Zn Zn 53.53(7) 25_455 25_455
As2 Zn Zn 53.49(10) . 25_455
Zn Zn Zn 88.22(14) 25 25_455
Zn Zn Zn 88.22(14) 25_445 25_455
As2 Zn Pr2 57.20(5) 25_445 13_444
As2 Zn Pr2 116.62(12) 25 13_444
As2 Zn Pr2 57.20(5) 25_455 13_444
As2 Zn Pr2 136.37(5) . 13_444
Zn Zn Pr2 170.14(12) 25 13_444
Zn Zn Pr2 98.83(7) 25_445 13_444
Zn Zn Pr2 98.83(7) 25_455 13_444
As2 Zn Pr2 116.62(12) 25_445 13_554
As2 Zn Pr2 57.20(5) 25 13_554
As2 Zn Pr2 57.20(5) 25_455 13_554
As2 Zn Pr2 136.37(5) . 13_554
Zn Zn Pr2 98.83(7) 25 13_554
Zn Zn Pr2 170.14(12) 25_445 13_554
Zn Zn Pr2 98.83(7) 25_455 13_554
Pr2 Zn Pr2 73.39(7) 13_444 13_554
As2 Zn Pr2 57.20(5) 25_445 13_544
As2 Zn Pr2 57.20(5) 25 13_544
As2 Zn Pr2 116.62(12) 25_455 13_544
As2 Zn Pr2 136.37(5) . 13_544
Zn Zn Pr2 98.83(7) 25 13_544
Zn Zn Pr2 98.83(7) 25_445 13_544
Zn Zn Pr2 170.14(12) 25_455 13_544
Pr2 Zn Pr2 73.39(7) 13_444 13_544
Pr2 Zn Pr2 73.39(7) 13_554 13_544
Pr2 As1 Pr2 91.12(6) 13_554 13_444
Pr2 As1 Pr2 91.12(6) 13_554 13_544
Pr2 As1 Pr2 91.12(6) 13_444 13_544
Pr2 As1 Pr1 178.32(6) 13_554 25_445
Pr2 As1 Pr1 90.05(5) 13_444 25_445
Pr2 As1 Pr1 90.05(5) 13_544 25_445
Pr2 As1 Pr1 90.05(5) 13_554 25
Pr2 As1 Pr1 178.32(6) 13_444 25
Pr2 As1 Pr1 90.05(5) 13_544 25
Pr1 As1 Pr1 88.75(6) 25_445 25
Pr2 As1 Pr1 90.05(5) 13_554 25_455
Pr2 As1 Pr1 90.05(5) 13_444 25_455
Pr2 As1 Pr1 178.32(6) 13_544 25_455
Pr1 As1 Pr1 88.75(6) 25_445 25_455
Pr1 As1 Pr1 88.75(6) 25 25_455
Zn As2 Zn 111.81(7) 25_445 25
Zn As2 Zn 111.81(7) 25_445 25_455
Zn As2 Zn 111.81(7) 25 25_455
Zn As2 Zn 72.99(8) 25_445 .
Zn As2 Zn 72.99(8) 25 .
Zn As2 Zn 72.99(8) 25_455 .
Zn As2 Pr2 160.41(10) 25_445 31
Zn As2 Pr2 77.92(6) 25 31
Zn As2 Pr2 77.92(6) 25_455 31
Zn As2 Pr2 126.61(5) . 31
Zn As2 Pr2 77.92(6) 25_445 31_445
Zn As2 Pr2 160.41(10) 25 31_445
Zn As2 Pr2 77.92(6) 25_455 31_445
Zn As2 Pr2 126.61(5) . 31_445
Pr2 As2 Pr2 88.09(7) 31 31_445
Zn As2 Pr2 77.92(6) 25_445 31_545
Zn As2 Pr2 77.92(6) 25 31_545
Zn As2 Pr2 160.41(10) 25_455 31_545
Zn As2 Pr2 126.61(5) . 31_545
Pr2 As2 Pr2 88.09(7) 31 31_545
Pr2 As2 Pr2 88.09(7) 31_445 31_545
Pr1 As3 Pr1 90.46(6) 31 31_445
Pr1 As3 Pr1 90.46(6) 31 31_545
Pr1 As3 Pr1 90.46(6) 31_445 31_545
Pr1 As3 Pr3 179.43(6) 31 7_445
Pr1 As3 Pr3 89.95(4) 31_445 7_445
Pr1 As3 Pr3 89.95(4) 31_545 7_445
Pr1 As3 Pr3 89.95(4) 31 7
Pr1 As3 Pr3 179.43(6) 31_445 7
Pr1 As3 Pr3 89.95(4) 31_545 7
Pr3 As3 Pr3 89.65(6) 7_445 7
Pr1 As3 Pr3 89.95(4) 31 7_455
Pr1 As3 Pr3 89.95(4) 31_445 7_455
Pr1 As3 Pr3 179.43(6) 31_545 7_455
Pr3 As3 Pr3 89.65(6) 7_445 7_455
Pr3 As3 Pr3 89.65(6) 7 7_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 As3 2.991(2) 31
Pr1 As3 2.991(2) 31_445
Pr1 As3 2.991(2) 31_545
Pr1 As1 3.036(2) 25_445
Pr1 As1 3.036(2) 25
Pr1 As1 3.036(2) 25_455
Pr2 As1 2.974(2) 7_445
Pr2 As1 2.974(2) 7
Pr2 As1 2.974(2) 7_455
Pr2 As2 3.054(2) 31
Pr2 As2 3.054(2) 31_445
Pr2 As2 3.054(2) 31_545
Pr2 Zn 3.553(3) 7
Pr2 Zn 3.553(3) 7_445
Pr2 Zn 3.553(3) 7_455
Pr3 As3 3.012(2) 25_445
Pr3 As3 3.012(2) 13_554
Pr3 As3 3.012(2) 25
Pr3 As3 3.012(2) 13_444
Pr3 As3 3.012(2) 13_544
Pr3 As3 3.012(2) 25_455
Zn As2 2.564(2) 25_445
Zn As2 2.564(2) 25
Zn As2 2.564(2) 25_455
Zn As2 2.565(4) .
Zn Zn 3.050(4) 25
Zn Zn 3.050(4) 25_445
Zn Zn 3.050(4) 25_455
Zn Pr2 3.553(3) 13_444
Zn Pr2 3.553(3) 13_554
Zn Pr2 3.553(3) 13_544
As1 Pr2 2.974(2) 13_554
As1 Pr2 2.974(2) 13_444
As1 Pr2 2.974(2) 13_544
As1 Pr1 3.036(2) 25_445
As1 Pr1 3.036(2) 25
As1 Pr1 3.036(2) 25_455
As2 Zn 2.564(2) 25_445
As2 Zn 2.564(2) 25
As2 Zn 2.564(2) 25_455
As2 Pr2 3.054(2) 31
As2 Pr2 3.054(2) 31_445
As2 Pr2 3.054(2) 31_545
As3 Pr1 2.991(2) 31
As3 Pr1 2.991(2) 31_445
As3 Pr1 2.991(2) 31_545
As3 Pr3 3.012(2) 7_445
As3 Pr3 3.012(2) 7
As3 Pr3 3.012(2) 7_455
